N-(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)-N'-[2-(2-methoxyphenyl)ethyl]ethanediamide

• ChemBase编号: 224503
• 分子式: C21H20N2O6
• 平均质量: 396.3933
• 单一同位素质量: 396.13213637
• SMILES: c12c(NC(=O)C(=O)NCCc3c(OC)cccc3)c(ccc1c(cc(=O)o2)C)O
• Canonical SMILES: COc1ccccc1CCNC(=O)C(=O)Nc1c(O)ccc2c1oc(=O)cc2C
• InChI: InChI=1S/C21H20N2O6/c1-12-11-17(25)29-19-14(12)7-8-15(24)18(19)23-21(27)20(26)22-10-9-13-5-3-4-6-16(13)28-2/h3-8,11,24H,9-10H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: AFFCNWXBVQQMCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)-N'-[2-(2-methoxyphenyl)ethyl]ethanediamide
• IUPAC传统名: N-(7-hydroxy-4-methyl-2-oxochromen-8-yl)-N'-[2-(2-methoxyphenyl)ethyl]ethanediamide

登记号

• PubChem SID: 164280413
• PubChem CID: 52905010

理论计算性质

• Acid pKa: 7.1050725
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.8881164
• LogD (pH = 7.4): 2.4314957
• Log P: 2.89869
• 摩尔折射率: 107.0191 cm^3
• 极化性: 40.076294 Å^3
• 极化表面积: 113.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds